3,4-bis(difluoromethoxy)benzaldehyde

• ChemBase ID: 97836
• Molecular Formular: C9H6F4O3
• Molecular Mass: 238.1357528
• Monoisotopic Mass: 238.02530693
• SMILES: O=Cc1cc(c(cc1)OC(F)F)OC(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)OC(F)F)OC(F)F
• InChI: InChI=1S/C9H6F4O3/c10-8(11)15-6-2-1-5(4-14)3-7(6)16-9(12)13/h1-4,8-9H
• InChIKey: IPHURZAZBKLMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(difluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3,4-bis(difluoromethoxy)benzaldehyde
• Synonyms: 3,4-Bis(difluoromethoxy)benzaldehyde

Database IDs

• CAS Number: 127842-54-0
• MDL Number: MFCD08706075
• PubChem SID: 162084374
• PubChem CID: 14509269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.223922
• LogD (pH = 7.4): 3.223922
• Log P: 3.223922
• Molar Refractivity: 45.5862 cm^3
• Polarizability: 16.771446 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-150°C/0.4mm

Safety Information

• Storage Warning: Harmful/Store under Argon

Product Information

• Purity: 95+%